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Receptor Information

>5f8w Chain B (length=149) Species: 151218 (Crenomytilus grayanus) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]

TTFLIKHKASGKFLHPYGGSSNPANNTKLVLHSDIHERMYFQFDVVDERW
GYIKHVASGKIVHPYGGQANPPNETNMVLHQDRHDRALFAMDFFNDNIMH
KGGKYIHPKGGSPNPPNNTETVIHGDKHAAMEFIFVSPKNKDKRVLVYA

Ligand ID

GLA

InChI

InChI=1S/C6H12O6/c7-1-2-3(8)4(9)5(10)6(11)12-2/h2-11H,1H2/t2-,3+,4+,5-,6+/m1/s1

InChIKey

WQZGKKKJIJFFOK-PHYPRBDBSA-N

SMILES

Software	SMILES
CACTVS 3.341	OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
OpenEye OEToolkits 1.5.0	C(C1C(C(C(C(O1)O)O)O)O)O
OpenEye OEToolkits 1.5.0	C([C@@H]1[C@@H]([C@@H]([C@H]([C@H](O1)O)O)O)O)O
CACTVS 3.341	OC[CH]1O[CH](O)[CH](O)[CH](O)[CH]1O
ACDLabs 10.04	OC1C(O)C(OC(O)C1O)CO

Formula

C6 H12 O6

Name

alpha-D-galactopyranose;
alpha-D-galactose;
D-galactose;
galactose;
ALPHA D-GALACTOSE

PDB chain

5f8w Chain B Residue 201 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]

Receptor-Ligand Complex Structure

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Structure summary

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PDB	5f8w A Multivalent Marine Lectin from Crenomytilus grayanus Possesses Anti-cancer Activity through Recognizing Globotriose Gb3
Resolution	1.56 Å
Binding residue (original residue number in PDB)	N27 H64 Y66 G67 G68 H81 D83 H85
Binding residue (residue number reindexed from 1)	N26 H63 Y65 G66 G67 H80 D82 H84
Annotation score	4
Binding affinity	MOAD: Kd=51uM

Enzyme Commision number

	Molecular Function
GO:0030246	carbohydrate binding

PDB	RCSB:5f8w, PDBe:5f8w, PDBj:5f8w
PDBsum	5f8w
PubMed	27010847
UniProt	H2FH31\|LEC_CREGR Galactose-binding lectin

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Structure of PDB 5f8w Chain B Binding Site BS01